Computational drug design is a rapidly changing field that plays an increasingly important role in medicinal chemistry. Since the publication of the first glossary in 1997 (Pure Appl. Chem., 1997, Vol. 69, No. 5, pp. 1137-1152. http://dx.doi.org/10.1351/pac199769051137), substantial changes have occurred in both medicinal chemistry and computational drug design. This has resulted in the use of many new terms and the consequent necessity to update the previous glossary. For this purpose a Working Party of eight experts was assembled. They produced explanatory definitions of more than 200 new and revised terms.
Public review ended 31 May 2013
IUPAC Recommendations published in PAC Mar 2016